GENERAL INFO

Title: 000288005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O5S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2056.54459444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7912 1.3379 -2.3810 4.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0158 -188.2502 -181.5819 3.1581 -15.1323 -0.3963

JOB |

Energies

Energy Value Units
SCF Done: -2056.54450602 Eh
Zero-point correction 0.412234 Eh
Thermal correction to Energy 0.441657 Eh
Thermal correction to Enthalpy 0.442602 Eh
Thermal correction to Gibbs Free Energy 0.346322 Eh
Sum of electronic and zero-point Energies -2056.132272 Eh
Sum of electronic and thermal Energies -2056.102849 Eh
Sum of electronic and thermal Enthalpies -2056.101904 Eh
Sum of electronic and thermal Free Energies -2056.198184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4524 1.3178 0.5288 4.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4204 -178.9292 -179.5549 -10.2010 -10.8669 8.5879

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